Fluorine in PDB 8p44: Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D

The structure of Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D, PDB code: 8p44 was solved by V.Duchoslav, M.Klima, E.Boura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.86 / 1.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.212, 91.222, 93.098, 90, 90.03, 90
R / Rfree (%)	22.2 / 26.1

The binding sites of Fluorine atom in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D (pdb code 8p44). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D, PDB code: 8p44:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:42.4 occ:1.00 F1 A:WY8201 0.0 42.4 1.0 C1 A:WY8201 1.4 48.0 1.0 C40 A:WY8201 2.4 46.5 1.0 C3 A:WY8201 2.5 46.5 1.0 C29 A:WY8201 2.7 43.4 1.0 O41 A:WY8201 2.7 52.0 1.0 C28 A:WY8201 3.2 38.2 1.0 CD A:ARG184 3.6 33.8 1.0 CE A:LYS186 3.7 27.8 1.0 C7 A:WY8201 3.7 48.5 1.0 O A:HOH354 3.8 36.5 1.0 O A:HOH341 3.8 32.1 1.0 CG2 A:VAL167 3.9 25.9 1.0 S43 A:WY8201 3.9 48.7 1.0 P42 A:WY8201 3.9 50.9 1.0 NE A:ARG184 3.9 34.4 1.0 N30 A:WY8201 4.0 36.9 1.0 NZ A:LYS186 4.1 28.0 1.0 O5 A:WY8201 4.1 49.0 1.0 CD A:LYS186 4.4 25.8 1.0 CB A:VAL167 4.4 30.0 1.0 N35 A:WY8201 4.4 40.4 1.0 CG1 A:VAL167 4.6 29.6 1.0 C34 A:WY8201 4.6 35.8 1.0 O11 A:WY8201 4.7 49.5 1.0 CG A:ARG184 4.8 29.4 1.0 CG2 B:ILE105 4.8 34.9 1.0 CZ A:ARG184 4.8 41.0 1.0

Fluorine binding site 2 out of 8 in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:53.5 occ:1.00 F25 A:WY8201 0.0 53.5 1.0 C24 A:WY8201 1.4 50.3 1.0 C13 A:WY8201 2.4 43.9 1.0 C11 A:WY8201 2.4 44.8 1.0 O7 A:WY8201 2.6 52.3 1.0 O A:GLY127 2.9 30.6 1.0 C9 A:WY8201 3.0 44.1 1.0 O12 A:WY8201 3.1 50.5 1.0 CA A:GLY127 3.5 33.2 1.0 C A:GLY127 3.5 35.9 1.0 N9 A:WY8201 3.6 49.8 1.0 P6 A:WY8201 3.8 54.8 1.0 O27 A:WY8201 3.9 54.4 1.0 O A:HOH400 3.9 48.3 1.0 O A:HOH322 4.2 41.2 1.0 N3 A:WY8201 4.2 44.8 1.0 C4 A:WY8201 4.3 48.5 1.0 C10 A:WY8201 4.5 49.4 1.0 N A:ASN128 4.6 32.0 1.0 N A:GLY127 4.6 36.3 1.0 C8 A:WY8201 4.7 45.5 1.0 S26 A:WY8201 4.7 65.2 1.0 O A:ASN128 4.8 28.0 1.0 O5 A:WY8201 4.9 49.0 1.0

Fluorine binding site 3 out of 8 in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:41.2 occ:1.00 F1 B:WY8201 0.0 41.2 1.0 C1 B:WY8201 1.4 40.4 1.0 C40 B:WY8201 2.4 42.6 1.0 C3 B:WY8201 2.5 42.3 1.0 C29 B:WY8201 2.6 38.0 1.0 O41 B:WY8201 2.7 46.4 1.0 C28 B:WY8201 2.9 45.3 1.0 CE B:LYS186 3.6 25.9 1.0 CD B:ARG184 3.8 28.8 1.0 C7 B:WY8201 3.8 46.5 1.0 NZ B:LYS186 3.9 21.7 1.0 CG2 B:VAL167 4.0 25.0 1.0 NE B:ARG184 4.0 39.5 1.0 O5 B:WY8201 4.0 46.4 1.0 N30 B:WY8201 4.1 38.3 1.0 P42 B:WY8201 4.1 46.2 1.0 CD B:LYS186 4.3 21.3 1.0 CB B:VAL167 4.3 29.6 1.0 S43 B:WY8201 4.5 52.7 1.0 CG1 B:VAL167 4.6 30.9 1.0 N35 B:WY8201 4.7 38.9 1.0 O11 B:WY8201 4.8 43.0 1.0 C34 B:WY8201 4.8 43.0 1.0 CZ B:ARG184 4.9 39.9 1.0 CG B:ARG184 5.0 28.6 1.0

Fluorine binding site 4 out of 8 in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:44.0 occ:1.00 F25 B:WY8201 0.0 44.0 1.0 C24 B:WY8201 1.4 39.7 1.0 C13 B:WY8201 2.4 39.8 1.0 C11 B:WY8201 2.4 38.5 1.0 O7 B:WY8201 2.5 44.2 1.0 C9 B:WY8201 3.0 35.7 1.0 O12 B:WY8201 3.1 36.7 1.0 O B:GLY127 3.2 39.0 1.0 O27 B:WY8201 3.5 49.3 1.0 P6 B:WY8201 3.5 48.5 1.0 CA B:GLY127 3.6 35.8 1.0 N9 B:WY8201 3.6 46.1 1.0 C B:GLY127 3.7 32.7 1.0 N3 B:WY8201 4.3 43.6 1.0 C4 B:WY8201 4.3 45.0 1.0 O B:HOH329 4.5 41.5 1.0 C10 B:WY8201 4.5 40.7 1.0 C8 B:WY8201 4.7 44.8 1.0 N B:GLY127 4.7 36.2 1.0 S26 B:WY8201 4.7 47.5 1.0 O5 B:WY8201 4.7 46.4 1.0 N B:ASN128 4.9 26.7 1.0

Fluorine binding site 5 out of 8 in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:45.4 occ:1.00 F1 C:WY8201 0.0 45.4 1.0 C1 C:WY8201 1.4 48.7 1.0 C40 C:WY8201 2.4 43.3 1.0 C3 C:WY8201 2.5 43.4 1.0 C29 C:WY8201 2.7 41.7 1.0 O41 C:WY8201 2.8 41.2 1.0 C28 C:WY8201 3.1 45.1 1.0 CD C:ARG184 3.6 32.8 1.0 C7 C:WY8201 3.7 42.4 1.0 CE C:LYS186 3.8 33.2 1.0 O C:HOH406 3.8 34.7 1.0 CG2 C:VAL167 3.9 27.8 1.0 O C:HOH425 4.0 35.6 1.0 N30 C:WY8201 4.0 40.5 1.0 NZ C:LYS186 4.0 25.6 1.0 P42 C:WY8201 4.1 47.1 1.0 O5 C:WY8201 4.1 38.6 1.0 NE C:ARG184 4.1 40.7 1.0 S43 C:WY8201 4.2 61.1 1.0 CB C:VAL167 4.4 29.8 1.0 N35 C:WY8201 4.5 38.5 1.0 CD C:LYS186 4.5 26.3 1.0 O11 C:WY8201 4.6 47.4 1.0 CG1 C:VAL167 4.7 30.7 1.0 C34 C:WY8201 4.7 40.3 1.0 O C:HOH412 4.7 31.0 1.0 CG C:ARG184 4.8 28.9 1.0

Fluorine binding site 6 out of 8 in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:52.9 occ:1.00 F25 C:WY8201 0.0 52.9 1.0 C24 C:WY8201 1.4 44.5 1.0 C13 C:WY8201 2.4 45.5 1.0 C11 C:WY8201 2.4 40.9 1.0 O7 C:WY8201 2.6 46.3 1.0 O C:GLY127 3.0 35.0 1.0 C9 C:WY8201 3.0 40.6 1.0 O12 C:WY8201 3.1 42.1 1.0 CA C:GLY127 3.2 41.2 1.0 C C:GLY127 3.3 38.4 1.0 N9 C:WY8201 3.6 48.6 1.0 O27 C:WY8201 3.7 51.1 1.0 P6 C:WY8201 3.7 50.1 1.0 N C:GLY127 4.2 32.9 1.0 C4 C:WY8201 4.4 49.6 1.0 N3 C:WY8201 4.4 44.3 1.0 N C:ASN128 4.5 31.3 1.0 C10 C:WY8201 4.5 45.6 1.0 C8 C:WY8201 4.7 47.8 1.0 O C:ASN128 4.7 28.0 1.0 O C:HOH426 4.7 43.6 1.0 S26 C:WY8201 4.9 64.3 1.0 O5 C:WY8201 4.9 38.6 1.0 O C:HOH378 4.9 41.7 1.0 C C:ASN128 5.0 29.3 1.0

Fluorine binding site 7 out of 8 in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D within 5.0Å range: probe atom residue distance (Å) B Occ D:F201 b:45.1 occ:1.00 F1 D:WY8201 0.0 45.1 1.0 C1 D:WY8201 1.4 46.2 1.0 C40 D:WY8201 2.4 43.6 1.0 C3 D:WY8201 2.5 38.9 1.0 C29 D:WY8201 2.7 36.7 1.0 O41 D:WY8201 2.7 49.1 1.0 C28 D:WY8201 3.1 43.3 1.0 CE D:LYS186 3.5 28.5 1.0 O D:HOH368 3.6 31.0 1.0 C7 D:WY8201 3.7 49.0 1.0 CD D:ARG184 3.8 29.5 1.0 CG2 D:VAL167 3.9 27.1 1.0 P42 D:WY8201 4.0 52.3 1.0 NZ D:LYS186 4.0 25.2 1.0 O D:HOH340 4.0 30.4 1.0 O5 D:WY8201 4.0 52.3 1.0 N30 D:WY8201 4.1 36.6 1.0 S43 D:WY8201 4.2 51.1 1.0 NE D:ARG184 4.2 36.7 1.0 CD D:LYS186 4.2 25.6 1.0 CB D:VAL167 4.3 26.1 1.0 CG1 D:VAL167 4.6 25.5 1.0 O11 D:WY8201 4.6 51.9 1.0 N35 D:WY8201 4.6 34.6 1.0 C34 D:WY8201 4.8 34.1 1.0

Fluorine binding site 8 out of 8 in the Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D within 5.0Å range: probe atom residue distance (Å) B Occ D:F201 b:50.6 occ:1.00 F25 D:WY8201 0.0 50.6 1.0 C24 D:WY8201 1.4 50.0 1.0 C13 D:WY8201 2.4 47.6 1.0 C11 D:WY8201 2.4 48.9 1.0 O7 D:WY8201 2.6 52.9 1.0 C9 D:WY8201 3.1 41.2 1.0 O12 D:WY8201 3.1 52.5 1.0 O D:GLY127 3.2 35.2 1.0 O27 D:WY8201 3.5 53.3 1.0 P6 D:WY8201 3.6 49.2 1.0 CA D:GLY127 3.6 38.7 1.0 N9 D:WY8201 3.6 50.9 1.0 C D:GLY127 3.7 35.2 1.0 C4 D:WY8201 4.3 51.9 1.0 N3 D:WY8201 4.4 49.4 1.0 C10 D:WY8201 4.5 44.6 1.0 C8 D:WY8201 4.7 51.1 1.0 O D:HOH430 4.7 36.1 1.0 S26 D:WY8201 4.7 49.6 1.0 N D:GLY127 4.7 37.3 1.0 O D:HOH362 4.7 34.7 1.0 O5 D:WY8201 4.8 52.3 1.0 N D:ASN128 4.9 31.3 1.0

V.Duchoslav, M.Klima, E.Boura. Crystal Structure of Monkeypox Virus Poxin in Complex with the Sting Agonist MD1202D To Be Published.